3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-5.4920 1.2255 -0.9932 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 -1.7943 0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 0.2292 0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -1.7460 0.2932 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4223 -1.7345 -0.2775 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 0.8816 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 0.7759 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6624 0.1472 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 0.0146 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4377 2.2447 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 2.1391 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 2.8734 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9158 0.9293 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -1.3405 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 0.6355 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 -1.1391 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1162 0.3655 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 -2.0748 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 -0.0987 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 -1.0798 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4601 -1.4538 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 -0.8871 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3211 2.8465 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 2.6644 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 3.9316 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 1.9695 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -1.8590 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2668 1.6799 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -3.1283 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3094 0.3825 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3718 -2.0254 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2555 -1.2553 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5080 -2.7228 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
4 20 2 0 0 0 0
5 20 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 22 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-chloro-1-(3-phenylphenyl)pyrimidin-2-one
4.2 InChl
InChI=1S/C16H12ClN3O/c17-14-10-20(16(21)19-15(14)18)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-10H,(H2,18,19,21)
4.3 InChlKey
QMGYGOOYCNTEQO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)N3C=C(C(=NC3=O)N)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
